Molecule

ID:58008

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₆
Molecular Mass
204.23178
Exact Mass
204.11234441
Charge
0
InChI
InChI=1S/C9H12N6/c1-5-4-6(2)11-8(10-5)13-9-12-7(3)14-15-9/h4H,1-3H3,(H2,10,11,12,13,14,15)
InChIKey
ADAWETSAVXSBNR-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc([nH]1)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1([nH]c(nn1)C)Nc1nc(cc(n1)C)C
Calculated Properties
JChem
Acid pKa
9.074191
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.15244025
LogD (pH = 7.4)
0.15064327
Log P
0.15958065
Molar Refractivity
57.4225
Polarizability
20.530449
Polar Surface Area
79.38
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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